DIRECT MOLECULAR SIMULATION OF GRADIENT-DRIVEN DIFFUSION

Recent work in the active area of grand canonical molecular dynamics m ethods is first briefly reviewed followed by an overview of the dual c ontrol volume grand canonical molecular dynamics (DCV-GCMD) method, de signed to enable the dynamic simulation of a system with a steady-stat e chemical potential gradient. A short review of the methods and syste ms used to prototype the DCV-GCMD method and its parallel implementati on follows. Finally a new, novel implementation of the DCV-GCMD method that enables the establishment of a steady-state chemical potential g radient in a multicomponent system without having to insert or delete one of the components is presented and discussed. (C) 1998 American In stitute of Physics. [S0021-9606(98)51039-2].